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Extending fragment-based free energy calculations with library Monte Carlo simulation: Annealing in interaction space
Pre-calculated libraries of molecular fragment configurations have previously been used as a basis for both equilibrium sampling (via library-based Monte Carlo) and for obtaining absolute free energies using a polymer-growth formalism. Here, we combine the two approaches to extend the size of system...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2010
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3390976/ https://ncbi.nlm.nih.gov/pubmed/21387340 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.21695 |
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